(5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H45N3O5S — CID 23754875

About (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754875) has the molecular formula C32H45N3O5S and a molecular weight of 583.80 g/mol. Its IUPAC name is (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754875
• Molecular Formula: C32H45N3O5S
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.31
• IUPAC Name: (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23S[C@@H]1CC3C
• InChI: InChI=1S/C32H45N3O5S/c1-6-16-33(17-7-2)29(37)26-25-21-22(4)32(41-25)27(26)30(38)35(19-10-9-11-20-36)28(32)31(39)34(18-8-3)23-12-14-24(40-5)15-13-23/h6,8,12-15,22,25-28,36H,1,3,7,9-11,16-21H2,2,4-5H3/t22?,25-,26+,27+,28?,32?/m1/s1
• InChIKey: UPVAAEOABPQXPZ-FQNUGJKMSA-N
• XLogP: 4.14
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754875) is (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UPVAAEOABPQXPZ-FQNUGJKMSA-N. The full InChI is InChI=1S/C32H45N3O5S/c1-6-16-33(17-7-2)29(37)26-25-21-22(4)32(41-25)27(26)30(38)35(19-10-9-11-20-36)28(32)31(39)34(18-8-3)23-12-14-24(40-5)15-13-23/h6,8,12-15,22,25-28,36H,1,3,7,9-11,16-21H2,2,4-5H3/t22?,25-,26+,27+,28?,32?/m1/s1.

What are the key properties of (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 583.80 g/mol, XLogP of 4.14, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).